Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors
| Autor: | Ajith Perera, Dmitrii N. Trubnikov, Denis Bokhan, Rodney J. Bartlett |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
010304 chemical physics Atoms in molecules General Physics and Astronomy Equations of motion 010402 general chemistry 01 natural sciences 0104 chemical sciences symbols.namesake Coupled cluster Mean field theory Quantum mechanics Excited state 0103 physical sciences symbols Physical and Theoretical Chemistry Hamiltonian (quantum mechanics) Excitation Eigenvalues and eigenvectors |
| Zdroj: | Chemical Physics Letters. 698:171-175 |
| ISSN: | 0009-2614 |
| Popis: | An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes left and right eigenvectors of equation-of-motion coupled-cluster model, which is based on the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] method. The spin-orbit interactions are introduced by using the spin-orbit mean field (SOMF) approximation of the Breit-Pauli Hamiltonian. Numerical tests for several atoms and molecules show good agreement between explicitly-correlated results and the corresponding values, calculated in complete basis set limit (CBS); the highly-accurate excitation energies can be obtained already at triple- ζ level. |
| Databáze: | OpenAIRE |
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